1-(4-chlorobenzenesulfonyl)-3,3-dimethylbutan-2-one

• ChemBase ID: 90387
• Molecular Formular: C12H15ClO3S
• Molecular Mass: 274.7637
• Monoisotopic Mass: 274.04304302
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)CC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)CS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H15ClO3S/c1-12(2,3)11(14)8-17(15,16)10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3
• InChIKey: XTIUXIMZIKBBSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzenesulfonyl)-3,3-dimethylbutan-2-one
• IUPAC Traditional name: 1-(4-chlorobenzenesulfonyl)-3,3-dimethylbutan-2-one
• Synonyms: 1-(4-Chlorobenzenesulphonyl)-3,3-dimethylbutane-2-one 98%; tert-Butyl 4-chlorophenylsulfonylmethyl ketone; 1-(4-Chlorobenzenesulfonyl)-3,3-dimethyl-2-butanone; 1-(4-Chlorophenylsulfonyl)-3,3-dimethyl-2-butanone; 1-(4-氯苯磺酰基)-3,3-二甲基-2-丁酮

Database IDs

• CAS Number: 207974-06-9
• EC Number: 000-000-0
• MDL Number: MFCD00082685
• PubChem SID: 162077200
• PubChem CID: 545199

CALCULATED PROPERTIES

• Acid pKa: 10.811687
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.48131
• LogD (pH = 7.4): 3.481144
• Log P: 3.481312
• Molar Refractivity: 67.9555 cm^3
• Polarizability: 27.497051 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-99°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%